(2R)-7-amino-2-(butanoylamino)oct-7-enoic acid

C12H22N2O3 — CID 59958595

IUPAC(2R)-7-amino-2-(butanoylamino)oct-7-enoic acid
SMILESC=C(N)CCCC[C@@H](NC(=O)CCC)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-6-11(15)14-10(12(16)17)8-5-4-7-9(2)13/h10H,2-8,13H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyOWRRLXAZAKDWMJ-SNVBAGLBSA-N
MW242.32 g/mol
LogP1.39
Rot. Bonds9

About (2R)-7-amino-2-(butanoylamino)oct-7-enoic acid

(2R)-7-amino-2-(butanoylamino)oct-7-enoic acid (PubChem CID 59958595) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2R)-7-amino-2-(butanoylamino)oct-7-enoic acid.

Molecular Properties

Compound Name(2R)-7-amino-2-(butanoylamino)oct-7-enoic acid
PubChem CID59958595
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2R)-7-amino-2-(butanoylamino)oct-7-enoic acid
SMILESC=C(N)CCCC[C@@H](NC(=O)CCC)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-6-11(15)14-10(12(16)17)8-5-4-7-9(2)13/h10H,2-8,13H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyOWRRLXAZAKDWMJ-SNVBAGLBSA-N
XLogP1.39
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-amino-2-(butanoylamino)oct-7-enoic acid?
The IUPAC name of (2R)-7-amino-2-(butanoylamino)oct-7-enoic acid (CID 59958595) is (2R)-7-amino-2-(butanoylamino)oct-7-enoic acid.
What is the SMILES notation for (2R)-7-amino-2-(butanoylamino)oct-7-enoic acid?
The canonical SMILES for (2R)-7-amino-2-(butanoylamino)oct-7-enoic acid is C=C(N)CCCC[C@@H](NC(=O)CCC)C(=O)O.
What is the InChIKey of (2R)-7-amino-2-(butanoylamino)oct-7-enoic acid?
The InChIKey is OWRRLXAZAKDWMJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-6-11(15)14-10(12(16)17)8-5-4-7-9(2)13/h10H,2-8,13H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-7-amino-2-(butanoylamino)oct-7-enoic acid?
(2R)-7-amino-2-(butanoylamino)oct-7-enoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-amino-2-(butanoylamino)oct-7-enoic acid is sourced from PubChem (CID 59958595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).